REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nfu_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.102 176.117 -0.025 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 V N 5.367 125.280 119.914 -0.002 0.000 2.383 17 V HA 0.819 4.936 4.120 -0.005 0.000 0.275 17 V C 0.963 177.064 176.094 0.011 0.000 1.036 17 V CA 0.826 63.129 62.300 0.005 0.000 0.889 17 V CB 0.613 32.458 31.823 0.038 0.000 0.985 17 V HN 1.188 nan 8.190 nan 0.000 0.459 18 G N 4.088 112.891 108.800 0.004 0.000 2.498 18 G HA2 0.299 4.256 3.960 -0.005 0.000 0.245 18 G HA3 0.299 4.256 3.960 -0.005 0.000 0.245 18 G C 0.604 175.501 174.900 -0.005 0.000 1.204 18 G CA -0.289 44.817 45.100 0.010 0.000 0.933 18 G HN 2.334 nan 8.290 nan 0.000 0.574 19 G N -1.624 107.177 108.800 0.001 0.000 2.682 19 G HA2 0.239 4.196 3.960 -0.005 0.000 0.256 19 G HA3 0.239 4.196 3.960 -0.005 0.000 0.256 19 G C -0.036 174.853 174.900 -0.018 0.000 1.333 19 G CA 1.166 46.261 45.100 -0.008 0.000 0.904 19 G HN 1.562 nan 8.290 nan 0.000 0.569 20 Q N -0.494 119.289 119.800 -0.028 0.000 2.495 20 Q HA 0.525 4.862 4.340 -0.005 0.000 0.283 20 Q C -0.138 175.827 176.000 -0.059 0.000 1.097 20 Q CA -0.871 54.911 55.803 -0.035 0.000 0.836 20 Q CB 1.587 30.309 28.738 -0.026 0.000 1.426 20 Q HN 0.727 nan 8.270 nan 0.000 0.459 21 E N 0.237 120.400 120.200 -0.061 0.000 2.354 21 E HA 0.154 4.501 4.350 -0.005 0.000 0.269 21 E C -0.790 175.752 176.600 -0.096 0.000 1.036 21 E CA -0.286 56.064 56.400 -0.084 0.000 0.876 21 E CB 0.823 30.484 29.700 -0.064 0.000 1.009 21 E HN 0.424 nan 8.360 nan 0.000 0.416 22 c N 5.272 123.791 118.600 -0.135 0.000 2.629 22 c HA 0.166 4.733 4.570 -0.005 0.000 0.410 22 c C 0.487 174.503 174.090 -0.122 0.000 1.339 22 c CA -0.670 55.570 56.329 -0.147 0.000 1.810 22 c CB -0.579 41.806 42.510 -0.208 0.000 2.549 22 c HN 0.543 nan 8.230 nan 0.000 0.589 23 K N 1.738 122.075 120.400 -0.104 0.000 2.127 23 K HA 0.197 4.514 4.320 -0.005 0.000 0.240 23 K C 0.015 176.555 176.600 -0.099 0.000 1.024 23 K CA -0.550 55.687 56.287 -0.083 0.000 0.918 23 K CB 0.316 32.779 32.500 -0.061 0.000 1.108 23 K HN 0.593 nan 8.250 nan 0.000 0.485 24 D N 0.337 120.691 120.400 -0.077 0.000 2.570 24 D HA 0.048 4.685 4.640 -0.005 0.000 0.243 24 D C 0.904 177.141 176.300 -0.104 0.000 1.171 24 D CA 1.773 55.724 54.000 -0.080 0.000 0.879 24 D CB -0.060 40.707 40.800 -0.054 0.000 1.143 24 D HN 0.661 nan 8.370 nan 0.000 0.511 25 G N 3.436 112.152 108.800 -0.139 0.000 2.155 25 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.257 25 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.257 25 G C 0.957 175.702 174.900 -0.257 0.000 0.983 25 G CA 0.577 45.569 45.100 -0.180 0.000 0.676 25 G HN 0.610 nan 8.290 nan 0.000 0.528 26 E N -1.275 118.761 120.200 -0.273 0.000 2.190 26 E HA 0.103 4.449 4.350 -0.005 0.000 0.191 26 E C 0.852 177.121 176.600 -0.551 0.000 0.978 26 E CA 1.057 57.267 56.400 -0.317 0.000 0.839 26 E CB 0.182 29.762 29.700 -0.200 0.000 0.787 26 E HN 0.521 nan 8.360 nan 0.000 0.473 27 c N 1.928 120.151 118.600 -0.628 0.000 3.163 27 c HA 0.242 4.809 4.570 -0.005 0.000 0.228 27 c C -1.589 171.872 174.090 -1.049 0.000 1.593 27 c CA -1.127 54.654 56.329 -0.913 0.000 1.489 27 c CB 0.025 42.257 42.510 -0.464 0.000 2.294 27 c HN 0.284 nan 8.230 nan 0.000 0.508 28 P HA -0.097 nan 4.420 nan 0.000 0.225 28 P C 0.810 177.810 177.300 -0.500 0.000 1.148 28 P CA 1.360 64.021 63.100 -0.732 0.000 0.779 28 P CB -0.014 31.343 31.700 -0.572 0.000 0.780 29 W N -0.471 120.771 121.300 -0.097 0.000 3.256 29 W HA 0.384 5.040 4.660 -0.006 0.000 0.269 29 W C 0.650 177.157 176.519 -0.020 0.000 1.310 29 W CA -0.677 56.630 57.345 -0.065 0.000 1.673 29 W CB -1.552 27.865 29.460 -0.071 0.000 1.115 29 W HN -0.115 nan 8.180 nan 0.000 0.686 30 Q N 2.562 122.331 119.800 -0.050 0.000 2.311 30 Q HA 0.450 4.787 4.340 -0.005 0.000 0.272 30 Q C -0.347 175.705 176.000 0.085 0.000 1.012 30 Q CA 0.324 56.159 55.803 0.054 0.000 0.891 30 Q CB 0.923 29.635 28.738 -0.042 0.000 1.201 30 Q HN 0.250 nan 8.270 nan 0.000 0.391 31 A N 3.955 126.843 122.820 0.113 0.000 2.384 31 A HA 0.785 5.101 4.320 -0.005 0.000 0.312 31 A C -1.782 175.850 177.584 0.079 0.000 1.113 31 A CA -0.771 51.321 52.037 0.091 0.000 0.779 31 A CB 1.383 20.433 19.000 0.085 0.000 1.307 31 A HN 0.708 nan 8.150 nan 0.000 0.436 32 L N 1.824 123.066 121.223 0.031 0.000 2.406 32 L HA 0.508 4.845 4.340 -0.005 0.000 0.270 32 L C -1.227 175.565 176.870 -0.130 0.000 0.982 32 L CA -0.214 54.595 54.840 -0.051 0.000 0.843 32 L CB 1.255 43.248 42.059 -0.111 0.000 1.225 32 L HN 0.630 nan 8.230 nan 0.000 0.412 33 L N 6.303 127.355 121.223 -0.284 0.000 2.360 33 L HA 0.401 4.738 4.340 -0.005 0.000 0.276 33 L C 0.083 176.655 176.870 -0.498 0.000 1.121 33 L CA -0.215 54.383 54.840 -0.402 0.000 0.845 33 L CB 0.478 42.025 42.059 -0.854 0.000 1.143 33 L HN 0.641 nan 8.230 nan 0.000 0.452 34 I N 0.301 120.829 120.570 -0.070 0.000 2.530 34 I HA 0.507 4.674 4.170 -0.005 0.000 0.297 34 I C -0.331 176.029 176.117 0.406 0.000 1.011 34 I CA -0.988 60.370 61.300 0.097 0.000 1.107 34 I CB 1.899 39.926 38.000 0.047 0.000 1.285 34 I HN 0.536 nan 8.210 nan 0.000 0.436 35 N N 2.938 121.914 118.700 0.459 0.000 2.418 35 N HA 0.175 4.912 4.740 -0.005 0.000 0.283 35 N C 0.371 175.990 175.510 0.183 0.000 1.267 35 N CA -0.460 52.801 53.050 0.352 0.000 0.975 35 N CB 0.253 38.854 38.487 0.190 0.000 1.167 35 N HN 0.717 nan 8.380 nan 0.000 0.581 36 E N -0.826 119.444 120.200 0.117 0.000 2.219 36 E HA -0.217 4.130 4.350 -0.005 0.000 0.198 36 E C 0.376 177.008 176.600 0.054 0.000 0.998 36 E CA 1.189 57.630 56.400 0.069 0.000 0.818 36 E CB -0.064 29.660 29.700 0.041 0.000 0.741 36 E HN 0.648 nan 8.360 nan 0.000 0.477 37 E N -0.006 120.229 120.200 0.058 0.000 2.419 37 E HA 0.016 4.363 4.350 -0.005 0.000 0.190 37 E C -0.306 176.320 176.600 0.044 0.000 1.040 37 E CA -0.221 56.205 56.400 0.043 0.000 0.900 37 E CB 0.082 29.803 29.700 0.036 0.000 1.054 37 E HN 0.142 nan 8.360 nan 0.000 0.462 38 N N 1.434 120.168 118.700 0.058 0.000 2.741 38 N HA -0.228 4.509 4.740 -0.005 0.000 0.251 38 N C -0.675 174.852 175.510 0.028 0.000 1.112 38 N CA 1.023 54.097 53.050 0.040 0.000 0.750 38 N CB -0.501 37.993 38.487 0.012 0.000 1.119 38 N HN 0.328 nan 8.380 nan 0.000 0.561 39 E N -0.365 119.875 120.200 0.066 0.000 2.216 39 E HA 0.483 4.830 4.350 -0.005 0.000 0.279 39 E C 0.548 177.200 176.600 0.086 0.000 0.997 39 E CA -0.386 56.048 56.400 0.056 0.000 0.817 39 E CB 0.719 30.464 29.700 0.075 0.000 1.096 39 E HN 0.314 nan 8.360 nan 0.000 0.393 40 G N 2.845 111.641 108.800 -0.008 0.000 2.380 40 G HA2 0.240 4.197 3.960 -0.005 0.000 0.262 40 G HA3 0.240 4.197 3.960 -0.005 0.000 0.262 40 G C -0.061 174.866 174.900 0.045 0.000 1.243 40 G CA -0.266 44.790 45.100 -0.074 0.000 0.865 40 G HN 0.626 nan 8.290 nan 0.000 0.513 41 F N -0.655 119.283 119.950 -0.020 0.000 2.831 41 F HA 0.574 5.099 4.527 -0.003 0.000 0.334 41 F C 0.286 176.066 175.800 -0.033 0.000 1.071 41 F CA -1.362 56.627 58.000 -0.018 0.000 1.172 41 F CB 0.085 39.071 39.000 -0.025 0.000 1.054 41 F HN 0.511 nan 8.300 nan 0.000 0.572 42 c N 0.322 118.613 118.600 -0.514 0.000 3.321 42 c HA 0.822 5.389 4.570 -0.005 0.000 0.329 42 c C 0.571 174.496 174.090 -0.276 0.000 1.394 42 c CA -0.375 55.758 56.329 -0.327 0.000 1.291 42 c CB 1.262 43.545 42.510 -0.378 0.000 1.606 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.310 108.408 108.800 -0.138 0.000 2.820 43 G HA2 0.846 4.803 3.960 -0.005 0.000 0.291 43 G HA3 0.846 4.803 3.960 -0.005 0.000 0.291 43 G C -0.486 174.388 174.900 -0.043 0.000 1.323 43 G CA 0.092 45.164 45.100 -0.047 0.000 1.055 43 G HN 1.415 nan 8.290 nan 0.000 0.520 44 G N -2.111 106.708 108.800 0.031 0.000 2.576 44 G HA2 0.556 4.513 3.960 -0.005 0.000 0.290 44 G HA3 0.556 4.513 3.960 -0.005 0.000 0.290 44 G C -1.389 173.583 174.900 0.120 0.000 1.442 44 G CA -0.368 44.769 45.100 0.062 0.000 0.792 44 G HN 0.694 nan 8.290 nan 0.000 0.491 45 T N 0.868 115.508 114.554 0.144 0.000 2.848 45 T HA 0.494 4.841 4.350 -0.005 0.000 0.285 45 T C 0.119 174.929 174.700 0.182 0.000 0.995 45 T CA -0.254 61.959 62.100 0.187 0.000 0.970 45 T CB 1.384 70.354 68.868 0.169 0.000 0.976 45 T HN 0.448 nan 8.240 nan 0.000 0.441 46 I N 3.693 124.386 120.570 0.205 0.000 2.452 46 I HA 0.128 4.294 4.170 -0.005 0.000 0.287 46 I C 1.044 177.266 176.117 0.175 0.000 1.079 46 I CA -0.018 61.392 61.300 0.183 0.000 1.387 46 I CB 0.642 38.745 38.000 0.170 0.000 1.404 46 I HN 0.582 nan 8.210 nan 0.000 0.522 47 L N 5.011 126.349 121.223 0.193 0.000 2.470 47 L HA 0.181 4.518 4.340 -0.005 0.000 0.219 47 L C 0.693 177.685 176.870 0.204 0.000 1.071 47 L CA 0.285 55.232 54.840 0.179 0.000 0.850 47 L CB -0.015 42.165 42.059 0.202 0.000 1.040 47 L HN 0.828 nan 8.230 nan 0.000 0.475 48 S N -2.189 113.677 115.700 0.277 0.000 2.656 48 S HA 0.052 4.519 4.470 -0.005 0.000 0.265 48 S C 0.386 175.195 174.600 0.348 0.000 1.132 48 S CA -0.333 58.081 58.200 0.356 0.000 0.819 48 S CB 1.045 64.454 63.200 0.350 0.000 1.119 48 S HN 0.257 nan 8.310 nan 0.000 0.476 49 E N 0.168 120.513 120.200 0.242 0.000 2.209 49 E HA -0.144 4.203 4.350 -0.005 0.000 0.196 49 E C 0.653 177.013 176.600 -0.399 0.000 0.993 49 E CA 1.440 57.697 56.400 -0.239 0.000 0.819 49 E CB -0.443 28.928 29.700 -0.549 0.000 0.745 49 E HN 0.559 nan 8.360 nan 0.000 0.477 50 F N -0.646 119.251 119.950 -0.088 0.000 2.717 50 F HA 0.271 4.795 4.527 -0.005 0.000 0.297 50 F C 0.075 175.582 175.800 -0.488 0.000 1.113 50 F CA -0.122 57.686 58.000 -0.321 0.000 1.319 50 F CB 0.532 39.248 39.000 -0.473 0.000 1.097 50 F HN -0.131 nan 8.300 nan 0.000 0.595 51 Y N 0.556 120.978 120.300 0.203 0.000 2.393 51 Y HA 0.536 5.082 4.550 -0.006 0.000 0.341 51 Y C -0.097 175.879 175.900 0.127 0.000 0.988 51 Y CA -1.534 56.658 58.100 0.153 0.000 1.078 51 Y CB 1.271 39.815 38.460 0.140 0.000 1.203 51 Y HN -0.345 nan 8.280 nan 0.000 0.453 52 I N 4.406 125.148 120.570 0.288 0.000 2.474 52 I HA 0.286 4.453 4.170 -0.005 0.000 0.294 52 I C -0.892 175.358 176.117 0.221 0.000 1.005 52 I CA -0.961 60.467 61.300 0.212 0.000 1.113 52 I CB 1.739 39.835 38.000 0.161 0.000 1.289 52 I HN 0.429 nan 8.210 nan 0.000 0.436 53 L N 5.699 127.035 121.223 0.188 0.000 2.295 53 L HA 0.680 5.017 4.340 -0.005 0.000 0.285 53 L C -0.047 176.900 176.870 0.129 0.000 1.035 53 L CA 0.657 55.603 54.840 0.177 0.000 0.806 53 L CB 1.516 43.681 42.059 0.177 0.000 1.214 53 L HN 0.775 nan 8.230 nan 0.000 0.426 54 T N 2.967 117.581 114.554 0.100 0.000 2.647 54 T HA 0.825 5.172 4.350 -0.005 0.000 0.295 54 T C -1.340 173.341 174.700 -0.033 0.000 1.126 54 T CA -0.064 62.049 62.100 0.021 0.000 1.040 54 T CB 1.251 70.109 68.868 -0.017 0.000 1.472 54 T HN 0.828 nan 8.240 nan 0.000 0.500 55 A N 0.491 123.234 122.820 -0.128 0.000 2.309 55 A HA 0.726 5.043 4.320 -0.005 0.000 0.298 55 A C 1.341 178.754 177.584 -0.285 0.000 1.165 55 A CA 0.199 52.113 52.037 -0.204 0.000 0.821 55 A CB 0.463 19.299 19.000 -0.274 0.000 1.102 55 A HN 1.118 nan 8.150 nan 0.000 0.500 56 A N 1.134 123.735 122.820 -0.365 0.000 2.015 56 A HA -0.130 4.187 4.320 -0.005 0.000 0.219 56 A C 1.741 178.975 177.584 -0.583 0.000 1.163 56 A CA 1.681 53.414 52.037 -0.506 0.000 0.646 56 A CB -0.888 17.622 19.000 -0.817 0.000 0.806 56 A HN 1.077 nan 8.150 nan 0.000 0.448 57 H N -2.064 116.625 119.070 -0.634 0.000 2.546 57 H HA -0.032 4.521 4.556 -0.006 0.000 0.277 57 H C 1.704 177.033 175.328 0.002 0.000 1.004 57 H CA 1.272 57.134 56.048 -0.310 0.000 1.231 57 H CB -0.568 29.137 29.762 -0.094 0.000 1.382 57 H HN 0.411 nan 8.280 nan 0.000 0.580 58 c N 1.240 119.581 118.600 -0.432 0.000 2.450 58 c HA 0.046 4.613 4.570 -0.005 0.000 0.279 58 c C 2.793 176.877 174.090 -0.009 0.000 1.335 58 c CA 0.094 56.287 56.329 -0.226 0.000 1.749 58 c CB -0.826 41.514 42.510 -0.284 0.000 1.963 58 c HN 0.515 nan 8.230 nan 0.000 0.501 59 L N -0.811 120.424 121.223 0.021 0.000 2.642 59 L HA -0.104 4.233 4.340 -0.005 0.000 0.236 59 L C 0.391 177.288 176.870 0.046 0.000 1.169 59 L CA 1.015 55.881 54.840 0.043 0.000 0.851 59 L CB -0.763 41.353 42.059 0.095 0.000 0.968 59 L HN 0.491 nan 8.230 nan 0.000 0.453 60 Y N 0.403 120.690 120.300 -0.021 0.000 2.724 60 Y HA 0.477 5.021 4.550 -0.010 0.000 0.370 60 Y C 1.256 177.127 175.900 -0.047 0.000 0.978 60 Y CA -1.003 57.110 58.100 0.023 0.000 1.443 60 Y CB -0.005 38.526 38.460 0.118 0.000 1.386 60 Y HN 0.082 nan 8.280 nan 0.000 0.557 61 A N 0.806 123.354 122.820 -0.454 0.000 2.630 61 A HA -0.185 4.132 4.320 -0.005 0.000 0.231 61 A C 1.576 179.109 177.584 -0.086 0.000 1.023 61 A CA 0.605 52.409 52.037 -0.388 0.000 0.773 61 A CB 0.354 18.918 19.000 -0.726 0.000 0.923 61 A HN 0.781 nan 8.150 nan 0.000 0.497 62 K N 0.752 121.128 120.400 -0.040 0.000 2.025 62 K HA -0.102 4.215 4.320 -0.005 0.000 0.207 62 K C 0.409 177.051 176.600 0.071 0.000 1.049 62 K CA 1.576 57.868 56.287 0.009 0.000 0.933 62 K CB -0.064 32.434 32.500 -0.004 0.000 0.714 62 K HN 0.828 nan 8.250 nan 0.000 0.438 63 R N -0.268 120.295 120.500 0.105 0.000 2.651 63 R HA 0.352 4.689 4.340 -0.005 0.000 0.278 63 R C -0.978 175.470 176.300 0.248 0.000 1.010 63 R CA -0.786 55.381 56.100 0.111 0.000 0.896 63 R CB 1.349 31.663 30.300 0.023 0.000 1.211 63 R HN -0.047 nan 8.270 nan 0.000 0.456 64 F N -1.095 118.921 119.950 0.111 0.000 2.715 64 F HA 0.722 5.245 4.527 -0.006 0.000 0.318 64 F C -1.355 174.518 175.800 0.121 0.000 1.141 64 F CA -1.217 56.895 58.000 0.187 0.000 0.950 64 F CB 1.741 40.980 39.000 0.398 0.000 1.374 64 F HN 0.299 nan 8.300 nan 0.000 0.477 65 K N 0.547 121.102 120.400 0.258 0.000 2.466 65 K HA 0.774 5.091 4.320 -0.005 0.000 0.260 65 K C -1.925 174.807 176.600 0.220 0.000 1.011 65 K CA -1.272 55.085 56.287 0.115 0.000 0.871 65 K CB 2.964 35.504 32.500 0.066 0.000 1.404 65 K HN 0.508 nan 8.250 nan 0.000 0.450 66 V N 1.733 121.742 119.914 0.159 0.000 2.384 66 V HA 0.413 4.530 4.120 -0.005 0.000 0.287 66 V C -0.449 175.716 176.094 0.119 0.000 1.020 66 V CA -0.784 61.600 62.300 0.139 0.000 0.850 66 V CB 1.224 33.130 31.823 0.139 0.000 0.987 66 V HN 0.618 nan 8.190 nan 0.000 0.436 67 R N 3.980 124.518 120.500 0.064 0.000 2.346 67 R HA 0.773 5.110 4.340 -0.005 0.000 0.311 67 R C -0.748 175.587 176.300 0.059 0.000 0.983 67 R CA -0.386 55.746 56.100 0.053 0.000 0.880 67 R CB 1.722 32.011 30.300 -0.019 0.000 1.100 67 R HN 0.698 nan 8.270 nan 0.000 0.453 68 V N 1.283 121.250 119.914 0.089 0.000 3.046 68 V HA 0.823 4.940 4.120 -0.005 0.000 0.316 68 V C 0.704 176.836 176.094 0.062 0.000 1.104 68 V CA -0.095 62.251 62.300 0.076 0.000 1.006 68 V CB 1.491 33.361 31.823 0.078 0.000 1.058 68 V HN 0.950 nan 8.190 nan 0.000 0.440 69 G N 0.887 109.714 108.800 0.046 0.000 2.155 69 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.257 69 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.257 69 G C -0.095 174.828 174.900 0.039 0.000 0.983 69 G CA 0.586 45.703 45.100 0.027 0.000 0.676 69 G HN 1.161 nan 8.290 nan 0.000 0.528 70 D N -0.701 119.745 120.400 0.077 0.000 2.210 70 D HA 0.616 5.253 4.640 -0.005 0.000 0.249 70 D C 1.369 177.842 176.300 0.288 0.000 1.078 70 D CA -0.616 53.452 54.000 0.113 0.000 0.875 70 D CB 0.591 41.392 40.800 0.001 0.000 1.175 70 D HN 0.196 nan 8.370 nan 0.000 0.440 71 R N 2.148 122.785 120.500 0.229 0.000 2.507 71 R HA 0.171 4.508 4.340 -0.005 0.000 0.230 71 R C -0.082 176.376 176.300 0.263 0.000 0.897 71 R CA -0.098 56.125 56.100 0.204 0.000 1.006 71 R CB 0.531 30.854 30.300 0.038 0.000 1.341 71 R HN 0.445 nan 8.270 nan 0.000 0.604 72 N N 0.852 119.675 118.700 0.205 0.000 2.607 72 N HA -0.004 4.733 4.740 -0.005 0.000 0.271 72 N C 0.115 175.665 175.510 0.067 0.000 1.142 72 N CA 0.034 53.174 53.050 0.150 0.000 0.810 72 N CB 1.274 39.804 38.487 0.072 0.000 1.306 72 N HN -0.076 nan 8.380 nan 0.000 0.536 73 T N -0.561 114.007 114.554 0.024 0.000 3.440 73 T HA 0.013 4.360 4.350 -0.005 0.000 0.260 73 T C 0.633 175.311 174.700 -0.036 0.000 1.188 73 T CA 0.704 62.749 62.100 -0.091 0.000 1.020 73 T CB -0.096 68.651 68.868 -0.203 0.000 0.963 73 T HN 0.564 nan 8.240 nan 0.000 0.556 74 E N -0.606 119.593 120.200 -0.001 0.000 2.562 74 E HA 0.243 4.590 4.350 -0.005 0.000 0.214 74 E C 0.438 177.038 176.600 0.000 0.000 0.979 74 E CA -0.111 56.289 56.400 0.001 0.000 1.002 74 E CB 0.710 30.418 29.700 0.013 0.000 1.048 74 E HN 0.607 nan 8.360 nan 0.000 0.488 75 Q N -0.303 119.497 119.800 -0.000 0.000 2.687 75 Q HA 0.236 4.573 4.340 -0.005 0.000 0.305 75 Q C -1.151 174.845 176.000 -0.006 0.000 1.006 75 Q CA -0.623 55.179 55.803 -0.001 0.000 0.763 75 Q CB 2.009 30.750 28.738 0.004 0.000 1.506 75 Q HN -0.121 nan 8.270 nan 0.000 0.459 76 E N 1.710 121.906 120.200 -0.006 0.000 2.969 76 E HA 0.060 4.407 4.350 -0.005 0.000 0.213 76 E C -0.240 176.357 176.600 -0.005 0.000 1.107 76 E CA -0.056 56.338 56.400 -0.008 0.000 1.007 76 E CB 0.921 30.614 29.700 -0.011 0.000 1.326 76 E HN 0.637 nan 8.360 nan 0.000 0.432 77 E N 0.826 121.025 120.200 -0.001 0.000 2.208 77 E HA -0.249 4.098 4.350 -0.005 0.000 0.202 77 E C 1.041 177.639 176.600 -0.004 0.000 1.014 77 E CA 1.518 57.917 56.400 -0.001 0.000 0.819 77 E CB 0.160 29.862 29.700 0.002 0.000 0.735 77 E HN 0.793 nan 8.360 nan 0.000 0.469 78 G N -1.484 107.313 108.800 -0.005 0.000 2.218 78 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 78 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 78 G C 0.879 175.777 174.900 -0.004 0.000 0.994 78 G CA 0.408 45.504 45.100 -0.006 0.000 0.637 78 G HN 0.484 nan 8.290 nan 0.000 0.505 79 G N 0.162 108.962 108.800 -0.001 0.000 2.838 79 G HA2 0.442 4.399 3.960 -0.005 0.000 0.210 79 G HA3 0.442 4.399 3.960 -0.005 0.000 0.210 79 G C 0.455 175.363 174.900 0.013 0.000 1.153 79 G CA 0.713 45.816 45.100 0.005 0.000 0.778 79 G HN 0.550 nan 8.290 nan 0.000 0.539 80 E N 0.251 120.456 120.200 0.009 0.000 2.398 80 E HA 0.536 4.883 4.350 -0.005 0.000 0.263 80 E C 0.030 176.638 176.600 0.013 0.000 1.046 80 E CA 0.362 56.770 56.400 0.013 0.000 0.908 80 E CB 1.270 30.968 29.700 -0.003 0.000 0.963 80 E HN 0.227 nan 8.360 nan 0.000 0.431 81 A N 1.960 124.801 122.820 0.035 0.000 2.488 81 A HA 0.483 4.800 4.320 -0.005 0.000 0.295 81 A C -1.178 176.439 177.584 0.054 0.000 1.045 81 A CA -0.747 51.302 52.037 0.020 0.000 0.703 81 A CB 1.194 20.233 19.000 0.065 0.000 1.271 81 A HN 0.343 nan 8.150 nan 0.000 0.400 82 V N 3.836 123.722 119.914 -0.047 0.000 2.481 82 V HA 0.472 4.589 4.120 -0.005 0.000 0.286 82 V C -0.200 175.813 176.094 -0.135 0.000 1.042 82 V CA -0.290 61.999 62.300 -0.017 0.000 0.928 82 V CB 1.339 33.142 31.823 -0.034 0.000 0.986 82 V HN 0.893 nan 8.190 nan 0.000 0.462 83 H N 2.642 121.706 119.070 -0.010 0.000 2.717 83 H HA 0.457 5.010 4.556 -0.005 0.000 0.366 83 H C -0.765 174.552 175.328 -0.018 0.000 1.132 83 H CA -0.652 55.387 56.048 -0.015 0.000 1.180 83 H CB 2.425 32.180 29.762 -0.011 0.000 1.678 83 H HN 0.663 nan 8.280 nan 0.000 0.537 84 E N 1.410 121.651 120.200 0.068 0.000 2.319 84 E HA 0.275 4.622 4.350 -0.005 0.000 0.268 84 E C -0.458 176.143 176.600 0.002 0.000 1.050 84 E CA -0.793 55.608 56.400 0.001 0.000 0.878 84 E CB 1.916 31.601 29.700 -0.025 0.000 1.066 84 E HN 0.158 nan 8.360 nan 0.000 0.406 85 V N 2.687 122.549 119.914 -0.085 0.000 2.432 85 V HA 0.009 4.126 4.120 -0.005 0.000 0.275 85 V C 1.128 177.180 176.094 -0.070 0.000 1.043 85 V CA 0.123 62.372 62.300 -0.086 0.000 0.925 85 V CB 1.148 32.837 31.823 -0.225 0.000 0.985 85 V HN 0.840 nan 8.190 nan 0.000 0.466 86 E N 4.428 124.611 120.200 -0.029 0.000 2.166 86 E HA 0.079 4.426 4.350 -0.005 0.000 0.192 86 E C -0.101 176.485 176.600 -0.024 0.000 0.967 86 E CA 0.620 57.002 56.400 -0.031 0.000 0.840 86 E CB 0.774 30.456 29.700 -0.030 0.000 0.795 86 E HN 0.537 nan 8.360 nan 0.000 0.470 87 V N 1.492 121.405 119.914 -0.001 0.000 2.808 87 V HA 0.344 4.460 4.120 -0.005 0.000 0.308 87 V C -0.734 175.405 176.094 0.076 0.000 1.099 87 V CA -1.052 61.266 62.300 0.030 0.000 0.920 87 V CB 1.940 33.787 31.823 0.040 0.000 1.014 87 V HN -0.066 nan 8.190 nan 0.000 0.425 88 V N 5.378 125.345 119.914 0.088 0.000 2.357 88 V HA 0.519 4.636 4.120 -0.005 0.000 0.284 88 V C -0.286 175.895 176.094 0.145 0.000 1.018 88 V CA -0.249 62.139 62.300 0.147 0.000 0.841 88 V CB 1.548 33.470 31.823 0.164 0.000 0.991 88 V HN 0.734 nan 8.190 nan 0.000 0.437 89 I N 5.523 126.198 120.570 0.175 0.000 2.428 89 I HA 0.403 4.570 4.170 -0.005 0.000 0.279 89 I C 0.049 176.359 176.117 0.320 0.000 1.040 89 I CA -0.442 60.963 61.300 0.174 0.000 1.171 89 I CB 1.047 39.084 38.000 0.061 0.000 1.312 89 I HN 0.587 nan 8.210 nan 0.000 0.470 90 K N 5.389 125.971 120.400 0.304 0.000 2.110 90 K HA 0.313 4.630 4.320 -0.005 0.000 0.263 90 K C 0.049 176.882 176.600 0.388 0.000 0.975 90 K CA -0.530 55.943 56.287 0.311 0.000 0.895 90 K CB 1.075 33.696 32.500 0.202 0.000 1.060 90 K HN 0.393 nan 8.250 nan 0.000 0.448 91 H N 2.839 121.979 119.070 0.116 0.000 3.004 91 H HA -0.046 4.507 4.556 -0.006 0.000 0.316 91 H C 0.261 175.657 175.328 0.112 0.000 1.014 91 H CA 1.154 57.177 56.048 -0.041 0.000 1.454 91 H CB 0.690 30.144 29.762 -0.514 0.000 1.472 91 H HN 0.877 nan 8.280 nan 0.000 0.571 92 N N 3.749 122.485 118.700 0.060 0.000 2.272 92 N HA -0.176 4.561 4.740 -0.005 0.000 0.185 92 N C 0.866 176.459 175.510 0.138 0.000 1.014 92 N CA 1.250 54.370 53.050 0.117 0.000 0.870 92 N CB 0.004 38.522 38.487 0.051 0.000 0.975 92 N HN 0.493 nan 8.380 nan 0.000 0.433 93 R N -0.694 119.933 120.500 0.211 0.000 2.388 93 R HA 0.166 4.503 4.340 -0.005 0.000 0.247 93 R C -0.523 175.718 176.300 -0.099 0.000 0.931 93 R CA -0.510 55.478 56.100 -0.187 0.000 1.082 93 R CB -0.171 29.579 30.300 -0.916 0.000 1.135 93 R HN 0.208 nan 8.270 nan 0.000 0.525 94 F N 2.491 122.466 119.950 0.041 0.000 2.578 94 F HA 0.033 4.559 4.527 -0.001 0.000 0.376 94 F C 0.425 176.274 175.800 0.082 0.000 1.085 94 F CA -0.168 57.898 58.000 0.110 0.000 1.260 94 F CB 0.731 39.804 39.000 0.122 0.000 1.095 94 F HN -0.108 nan 8.300 nan 0.000 0.573 95 T N 3.380 117.441 114.554 -0.822 0.000 2.815 95 T HA 0.321 4.668 4.350 -0.005 0.000 0.289 95 T C 0.466 174.517 174.700 -1.082 0.000 1.000 95 T CA -0.766 60.873 62.100 -0.768 0.000 0.958 95 T CB 1.319 70.007 68.868 -0.301 0.000 0.944 95 T HN 0.790 nan 8.240 nan 0.000 0.442 96 K N 2.036 121.856 120.400 -0.967 0.000 2.209 96 K HA -0.108 4.209 4.320 -0.005 0.000 0.204 96 K C 1.690 177.985 176.600 -0.508 0.000 1.048 96 K CA 1.041 56.946 56.287 -0.636 0.000 0.940 96 K CB -0.057 32.220 32.500 -0.373 0.000 0.729 96 K HN 0.531 nan 8.250 nan 0.000 0.451 97 E N 1.112 121.067 120.200 -0.408 0.000 2.072 97 E HA -0.122 4.225 4.350 -0.005 0.000 0.191 97 E C 1.683 178.046 176.600 -0.395 0.000 0.985 97 E CA 1.911 58.104 56.400 -0.344 0.000 0.801 97 E CB 0.009 29.576 29.700 -0.221 0.000 0.750 97 E HN 0.548 nan 8.360 nan 0.000 0.452 98 T N -3.986 110.364 114.554 -0.340 0.000 3.003 98 T HA 0.051 4.398 4.350 -0.005 0.000 0.261 98 T C -0.033 174.538 174.700 -0.215 0.000 1.003 98 T CA -0.128 61.804 62.100 -0.281 0.000 0.917 98 T CB 0.018 68.820 68.868 -0.110 0.000 1.084 98 T HN 0.088 nan 8.240 nan 0.000 0.522 99 Y N 1.113 121.233 120.300 -0.301 0.000 4.272 99 Y HA -0.127 4.422 4.550 -0.000 0.000 0.232 99 Y C 0.218 176.172 175.900 0.091 0.000 1.149 99 Y CA -0.038 57.997 58.100 -0.109 0.000 1.961 99 Y CB -2.387 35.880 38.460 -0.321 0.000 1.611 99 Y HN 0.483 nan 8.280 nan 0.000 0.682 100 D N -0.581 119.930 120.400 0.184 0.000 2.304 100 D HA 0.389 5.026 4.640 -0.005 0.000 0.247 100 D C 0.476 176.997 176.300 0.367 0.000 1.089 100 D CA 0.141 54.269 54.000 0.214 0.000 0.910 100 D CB 0.134 41.053 40.800 0.197 0.000 1.199 100 D HN 0.048 nan 8.370 nan 0.000 0.426 101 F N 0.715 120.748 119.950 0.138 0.000 3.074 101 F HA -0.223 4.300 4.527 -0.006 0.000 0.287 101 F C 0.405 176.201 175.800 -0.007 0.000 0.932 101 F CA 0.307 58.271 58.000 -0.061 0.000 0.995 101 F CB -1.043 37.839 39.000 -0.196 0.000 0.966 101 F HN 0.358 nan 8.300 nan 0.000 0.721 102 D N 2.160 122.655 120.400 0.158 0.000 2.608 102 D HA 0.391 5.028 4.640 -0.005 0.000 0.224 102 D C -0.022 176.180 176.300 -0.162 0.000 1.123 102 D CA 0.389 54.433 54.000 0.074 0.000 1.030 102 D CB -0.035 40.840 40.800 0.126 0.000 1.093 102 D HN 0.448 nan 8.370 nan 0.000 0.497 103 I N 0.524 120.913 120.570 -0.301 0.000 2.722 103 I HA 0.673 4.840 4.170 -0.005 0.000 0.295 103 I C -1.786 174.214 176.117 -0.195 0.000 1.161 103 I CA -0.677 60.429 61.300 -0.323 0.000 1.032 103 I CB 1.803 39.401 38.000 -0.669 0.000 1.244 103 I HN 0.182 nan 8.210 nan 0.000 0.421 104 A N 6.012 128.846 122.820 0.023 0.000 2.574 104 A HA 0.761 5.078 4.320 -0.005 0.000 0.297 104 A C -2.028 175.732 177.584 0.293 0.000 1.062 104 A CA -0.461 51.703 52.037 0.211 0.000 0.686 104 A CB 1.947 21.008 19.000 0.101 0.000 1.285 104 A HN 0.418 nan 8.150 nan 0.000 0.403 105 V N 2.391 122.518 119.914 0.355 0.000 2.555 105 V HA 0.558 4.675 4.120 -0.005 0.000 0.302 105 V C -0.678 175.577 176.094 0.268 0.000 1.038 105 V CA -0.406 62.059 62.300 0.274 0.000 0.887 105 V CB 1.573 33.488 31.823 0.153 0.000 0.991 105 V HN 0.735 nan 8.190 nan 0.000 0.434 106 L N 5.212 126.610 121.223 0.293 0.000 2.333 106 L HA 0.656 4.993 4.340 -0.005 0.000 0.280 106 L C -0.002 177.014 176.870 0.242 0.000 1.004 106 L CA -0.564 54.431 54.840 0.258 0.000 0.820 106 L CB 1.602 43.808 42.059 0.245 0.000 1.247 106 L HN 0.499 nan 8.230 nan 0.000 0.416 107 R N 3.630 124.214 120.500 0.140 0.000 2.255 107 R HA 0.566 4.903 4.340 -0.005 0.000 0.326 107 R C -0.946 175.329 176.300 -0.042 0.000 0.986 107 R CA -0.625 55.416 56.100 -0.098 0.000 0.847 107 R CB 0.949 31.185 30.300 -0.107 0.000 1.111 107 R HN 0.616 nan 8.270 nan 0.000 0.452 108 L N 4.624 125.838 121.223 -0.014 0.000 2.395 108 L HA 0.208 4.545 4.340 -0.005 0.000 0.269 108 L C 1.539 178.501 176.870 0.152 0.000 1.133 108 L CA -0.265 54.621 54.840 0.078 0.000 0.812 108 L CB 1.042 43.131 42.059 0.049 0.000 1.125 108 L HN 0.629 nan 8.230 nan 0.000 0.452 109 K N 0.229 120.699 120.400 0.117 0.000 2.026 109 K HA -0.084 4.233 4.320 -0.005 0.000 0.208 109 K C 0.667 177.393 176.600 0.209 0.000 1.048 109 K CA 1.454 57.804 56.287 0.105 0.000 0.929 109 K CB 0.021 32.551 32.500 0.049 0.000 0.713 109 K HN 0.822 nan 8.250 nan 0.000 0.439 110 T N -0.279 114.405 114.554 0.217 0.000 2.885 110 T HA 0.373 4.720 4.350 -0.005 0.000 0.285 110 T C -2.870 171.858 174.700 0.048 0.000 1.019 110 T CA -2.575 59.631 62.100 0.177 0.000 1.010 110 T CB 2.101 71.008 68.868 0.066 0.000 1.022 110 T HN -0.186 nan 8.240 nan 0.000 0.466 111 P HA 0.273 nan 4.420 nan 0.000 0.269 111 P C -0.405 176.686 177.300 -0.349 0.000 1.209 111 P CA -0.412 62.218 63.100 -0.783 0.000 0.776 111 P CB 0.595 31.748 31.700 -0.911 0.000 0.876 112 I N 1.898 122.162 120.570 -0.510 0.000 2.441 112 I HA 0.088 4.255 4.170 -0.005 0.000 0.287 112 I C 0.854 176.684 176.117 -0.479 0.000 1.049 112 I CA 0.237 61.309 61.300 -0.380 0.000 1.381 112 I CB 0.527 38.334 38.000 -0.322 0.000 1.409 112 I HN 0.191 nan 8.210 nan 0.000 0.523 113 T N 7.155 121.561 114.554 -0.246 0.000 2.738 113 T HA 0.353 4.700 4.350 -0.005 0.000 0.298 113 T C -0.156 174.465 174.700 -0.131 0.000 0.962 113 T CA -0.371 61.562 62.100 -0.279 0.000 0.972 113 T CB -0.128 68.664 68.868 -0.125 0.000 0.928 113 T HN 0.058 nan 8.240 nan 0.000 0.474 114 F N 4.683 124.614 119.950 -0.031 0.000 2.529 114 F HA 0.466 4.989 4.527 -0.006 0.000 0.365 114 F C 1.323 177.112 175.800 -0.018 0.000 1.102 114 F CA -0.850 57.137 58.000 -0.022 0.000 1.271 114 F CB 0.224 39.216 39.000 -0.013 0.000 1.120 114 F HN 0.594 nan 8.300 nan 0.000 0.579 115 R N 1.250 121.859 120.500 0.182 0.000 3.217 115 R HA 0.626 4.963 4.340 -0.005 0.000 0.261 115 R C -1.249 175.075 176.300 0.040 0.000 1.028 115 R CA -1.221 54.928 56.100 0.082 0.000 0.895 115 R CB 0.680 31.010 30.300 0.050 0.000 1.487 115 R HN 0.355 nan 8.270 nan 0.000 0.419 116 M N 2.443 122.049 119.600 0.009 0.000 2.238 116 M HA 0.187 4.664 4.480 -0.005 0.000 0.350 116 M C -0.348 175.928 176.300 -0.040 0.000 1.321 116 M CA 0.862 56.148 55.300 -0.023 0.000 1.097 116 M CB -0.240 32.346 32.600 -0.023 0.000 1.713 116 M HN 0.713 nan 8.290 nan 0.000 0.455 117 N N 1.887 120.533 118.700 -0.090 0.000 2.828 117 N HA -0.140 4.597 4.740 -0.005 0.000 0.248 117 N C -1.411 174.038 175.510 -0.102 0.000 1.044 117 N CA 1.004 53.979 53.050 -0.125 0.000 0.851 117 N CB -1.330 37.107 38.487 -0.084 0.000 1.136 117 N HN 0.467 nan 8.380 nan 0.000 0.572 118 V N -0.326 119.554 119.914 -0.056 0.000 2.568 118 V HA 0.815 4.932 4.120 -0.005 0.000 0.276 118 V C -0.195 175.909 176.094 0.016 0.000 1.002 118 V CA -0.239 62.073 62.300 0.020 0.000 0.879 118 V CB 1.582 33.476 31.823 0.118 0.000 1.040 118 V HN 0.375 nan 8.190 nan 0.000 0.457 119 A N 6.470 129.202 122.820 -0.146 0.000 2.606 119 A HA 1.058 5.375 4.320 -0.005 0.000 0.293 119 A C -3.274 174.143 177.584 -0.279 0.000 1.082 119 A CA -1.461 50.328 52.037 -0.414 0.000 0.685 119 A CB 2.643 21.499 19.000 -0.240 0.000 1.284 119 A HN 0.439 nan 8.150 nan 0.000 0.408 120 P HA 0.553 nan 4.420 nan 0.000 0.282 120 P C -0.418 176.919 177.300 0.061 0.000 1.259 120 P CA -0.143 62.890 63.100 -0.113 0.000 0.826 120 P CB 1.601 33.184 31.700 -0.195 0.000 1.064 121 A N 1.386 124.224 122.820 0.030 0.000 2.303 121 A HA 0.464 4.781 4.320 -0.005 0.000 0.317 121 A C 0.066 177.534 177.584 -0.194 0.000 1.149 121 A CA -0.439 51.429 52.037 -0.282 0.000 0.822 121 A CB 0.012 18.707 19.000 -0.509 0.000 1.131 121 A HN 0.618 nan 8.150 nan 0.000 0.493 122 C N 1.685 120.799 119.300 -0.310 0.000 2.536 122 C HA 0.456 4.913 4.460 -0.005 0.000 0.396 122 C C 0.858 175.881 174.990 0.056 0.000 1.279 122 C CA -0.324 58.576 59.018 -0.195 0.000 2.148 122 C CB -0.797 26.618 27.740 -0.541 0.000 2.584 122 C HN 0.745 nan 8.230 nan 0.000 0.579 123 L N 1.389 122.706 121.223 0.156 0.000 2.472 123 L HA 0.487 4.824 4.340 -0.005 0.000 0.256 123 L C 0.188 177.255 176.870 0.328 0.000 1.111 123 L CA -0.344 54.627 54.840 0.219 0.000 0.800 123 L CB 0.777 42.928 42.059 0.154 0.000 1.286 123 L HN 0.663 nan 8.230 nan 0.000 0.479 124 E N -0.340 119.937 120.200 0.127 0.000 2.212 124 E HA 0.211 4.558 4.350 -0.005 0.000 0.268 124 E C 0.275 176.930 176.600 0.091 0.000 0.902 124 E CA -0.565 55.886 56.400 0.085 0.000 0.779 124 E CB 1.861 31.582 29.700 0.035 0.000 1.172 124 E HN 0.313 nan 8.360 nan 0.000 0.409 125 R N 2.711 123.240 120.500 0.050 0.000 2.103 125 R HA -0.213 4.124 4.340 -0.005 0.000 0.234 125 R C 0.620 176.903 176.300 -0.028 0.000 1.132 125 R CA 2.338 58.442 56.100 0.005 0.000 0.925 125 R CB -0.288 30.012 30.300 -0.000 0.000 0.842 125 R HN 0.656 nan 8.270 nan 0.000 0.430 126 D N -0.527 119.867 120.400 -0.010 0.000 2.106 126 D HA -0.215 4.422 4.640 -0.005 0.000 0.191 126 D C 1.511 177.785 176.300 -0.043 0.000 0.997 126 D CA 1.486 55.467 54.000 -0.032 0.000 0.834 126 D CB -0.693 40.102 40.800 -0.009 0.000 0.956 126 D HN 0.432 nan 8.370 nan 0.000 0.448 127 W N 1.779 122.967 121.300 -0.187 0.000 2.358 127 W HA -0.127 4.529 4.660 -0.005 0.000 0.303 127 W C 2.362 178.690 176.519 -0.318 0.000 1.208 127 W CA 2.386 59.577 57.345 -0.256 0.000 1.274 127 W CB -0.408 28.882 29.460 -0.283 0.000 1.138 127 W HN -0.021 nan 8.180 nan 0.000 0.515 128 A N 0.444 123.090 122.820 -0.290 0.000 1.858 128 A HA -0.249 4.067 4.320 -0.005 0.000 0.216 128 A C 1.835 179.113 177.584 -0.512 0.000 1.190 128 A CA 2.053 53.785 52.037 -0.507 0.000 0.617 128 A CB -1.005 17.876 19.000 -0.197 0.000 0.827 128 A HN 0.476 nan 8.150 nan 0.000 0.443 129 E N -0.047 119.939 120.200 -0.356 0.000 2.150 129 E HA -0.103 4.244 4.350 -0.005 0.000 0.193 129 E C 1.570 177.942 176.600 -0.380 0.000 0.985 129 E CA 1.157 57.345 56.400 -0.352 0.000 0.814 129 E CB -0.122 29.430 29.700 -0.247 0.000 0.752 129 E HN 0.632 nan 8.360 nan 0.000 0.466 130 S N 0.298 115.775 115.700 -0.371 0.000 2.667 130 S HA 0.088 4.555 4.470 -0.005 0.000 0.251 130 S C 0.950 175.285 174.600 -0.442 0.000 1.075 130 S CA -0.208 57.787 58.200 -0.343 0.000 1.130 130 S CB -0.563 62.491 63.200 -0.245 0.000 0.795 130 S HN 0.248 nan 8.310 nan 0.000 0.462 131 M N -0.002 119.185 119.600 -0.689 0.000 2.757 131 M HA -0.231 4.246 4.480 -0.005 0.000 0.145 131 M C 1.110 176.769 176.300 -1.068 0.000 0.694 131 M CA 1.716 56.312 55.300 -1.173 0.000 0.517 131 M CB -2.617 29.411 32.600 -0.953 0.000 1.912 131 M HN 0.725 nan 8.290 nan 0.000 0.355 132 T N -3.798 110.376 114.554 -0.635 0.000 3.092 132 T HA 0.325 4.672 4.350 -0.005 0.000 0.258 132 T C 0.303 174.833 174.700 -0.284 0.000 1.031 132 T CA -0.162 61.686 62.100 -0.420 0.000 0.925 132 T CB 0.418 69.092 68.868 -0.324 0.000 1.036 132 T HN 0.429 nan 8.240 nan 0.000 0.544 133 Q N 1.014 120.648 119.800 -0.276 0.000 2.317 133 Q HA 0.429 4.766 4.340 -0.005 0.000 0.229 133 Q C 1.390 177.431 176.000 0.069 0.000 0.984 133 Q CA -0.341 55.424 55.803 -0.063 0.000 0.911 133 Q CB 1.062 29.809 28.738 0.016 0.000 1.217 133 Q HN 0.123 nan 8.270 nan 0.000 0.501 134 K N -0.604 119.845 120.400 0.081 0.000 2.002 134 K HA -0.081 4.236 4.320 -0.005 0.000 0.209 134 K C 0.421 177.122 176.600 0.168 0.000 1.048 134 K CA 1.692 58.038 56.287 0.099 0.000 0.930 134 K CB 0.103 32.635 32.500 0.053 0.000 0.714 134 K HN 0.818 nan 8.250 nan 0.000 0.438 135 T N -3.258 111.380 114.554 0.139 0.000 2.887 135 T HA 0.680 5.027 4.350 -0.005 0.000 0.292 135 T C -0.071 174.614 174.700 -0.025 0.000 1.087 135 T CA -0.875 61.247 62.100 0.037 0.000 1.009 135 T CB 2.205 71.073 68.868 0.001 0.000 1.203 135 T HN 0.156 nan 8.240 nan 0.000 0.518 136 G N -0.213 108.446 108.800 -0.236 0.000 2.818 136 G HA2 0.694 4.651 3.960 -0.005 0.000 0.286 136 G HA3 0.694 4.651 3.960 -0.005 0.000 0.286 136 G C -1.463 173.233 174.900 -0.341 0.000 1.364 136 G CA -1.014 43.870 45.100 -0.361 0.000 0.938 136 G HN 0.794 nan 8.290 nan 0.000 0.490 137 I N 0.762 121.097 120.570 -0.391 0.000 2.465 137 I HA 0.451 4.618 4.170 -0.005 0.000 0.291 137 I C -0.565 175.415 176.117 -0.227 0.000 1.014 137 I CA -0.846 60.341 61.300 -0.189 0.000 1.093 137 I CB 1.303 39.309 38.000 0.010 0.000 1.267 137 I HN 0.279 nan 8.210 nan 0.000 0.431 138 V N 6.307 126.164 119.914 -0.095 0.000 2.628 138 V HA 0.814 4.931 4.120 -0.005 0.000 0.306 138 V C -0.213 175.903 176.094 0.036 0.000 1.045 138 V CA -0.040 62.274 62.300 0.024 0.000 0.905 138 V CB 2.079 34.001 31.823 0.164 0.000 0.997 138 V HN 0.985 nan 8.190 nan 0.000 0.436 139 S N 3.831 119.563 115.700 0.055 0.000 2.579 139 S HA 1.035 5.502 4.470 -0.005 0.000 0.272 139 S C -0.406 174.178 174.600 -0.026 0.000 1.141 139 S CA -0.138 58.055 58.200 -0.011 0.000 0.843 139 S CB 1.764 64.945 63.200 -0.032 0.000 1.122 139 S HN 2.090 nan 8.310 nan 0.000 0.468 140 G N -0.229 108.494 108.800 -0.129 0.000 2.316 140 G HA2 0.434 4.391 3.960 -0.005 0.000 0.296 140 G HA3 0.434 4.391 3.960 -0.005 0.000 0.296 140 G C -1.179 173.583 174.900 -0.230 0.000 1.399 140 G CA -0.838 44.192 45.100 -0.117 0.000 0.833 140 G HN 0.569 nan 8.290 nan 0.000 0.565 141 F N 1.525 121.462 119.950 -0.021 0.000 2.660 141 F HA 0.383 4.907 4.527 -0.006 0.000 0.302 141 F C 1.925 177.715 175.800 -0.016 0.000 1.103 141 F CA 0.246 58.232 58.000 -0.023 0.000 1.340 141 F CB 0.619 39.602 39.000 -0.027 0.000 1.048 141 F HN 0.653 nan 8.300 nan 0.000 0.551 142 G N 0.523 109.393 108.800 0.116 0.000 2.712 142 G HA2 0.138 4.095 3.960 -0.005 0.000 0.258 142 G HA3 0.138 4.095 3.960 -0.005 0.000 0.258 142 G C 0.209 175.138 174.900 0.048 0.000 1.241 142 G CA -0.709 44.439 45.100 0.080 0.000 0.923 142 G HN 0.178 nan 8.290 nan 0.000 0.548 143 R N -1.280 119.245 120.500 0.041 0.000 2.740 143 R HA 0.052 4.389 4.340 -0.005 0.000 0.263 143 R C 1.444 177.724 176.300 -0.035 0.000 0.997 143 R CA 0.957 57.066 56.100 0.015 0.000 1.108 143 R CB 0.115 30.439 30.300 0.039 0.000 0.969 143 R HN 0.651 nan 8.270 nan 0.000 0.431 144 T N -1.806 112.674 114.554 -0.125 0.000 3.060 144 T HA 0.122 4.469 4.350 -0.005 0.000 0.249 144 T C 0.228 174.719 174.700 -0.350 0.000 1.079 144 T CA 0.173 62.117 62.100 -0.261 0.000 1.013 144 T CB -0.005 68.627 68.868 -0.393 0.000 0.975 144 T HN 0.656 nan 8.240 nan 0.000 0.518 148 K N 0.079 120.543 120.400 0.107 0.000 2.402 148 K HA 0.316 4.633 4.320 -0.005 0.000 0.203 148 K C 0.717 177.388 176.600 0.119 0.000 1.077 148 K CA 0.343 56.680 56.287 0.084 0.000 1.051 148 K CB 0.978 33.507 32.500 0.048 0.000 0.907 148 K HN 0.068 nan 8.250 nan 0.000 0.554 149 G N 0.984 109.907 108.800 0.206 0.000 2.684 149 G HA2 0.085 4.042 3.960 -0.005 0.000 0.255 149 G HA3 0.085 4.042 3.960 -0.005 0.000 0.255 149 G C -0.504 174.459 174.900 0.106 0.000 1.219 149 G CA -0.493 44.750 45.100 0.239 0.000 0.901 149 G HN 0.094 nan 8.290 nan 0.000 0.548 150 R N -0.366 120.178 120.500 0.073 0.000 2.546 150 R HA 0.180 4.517 4.340 -0.005 0.000 0.266 150 R C 0.498 176.812 176.300 0.025 0.000 1.086 150 R CA -0.338 55.791 56.100 0.048 0.000 1.160 150 R CB 0.539 30.866 30.300 0.045 0.000 1.138 150 R HN 0.681 nan 8.270 nan 0.000 0.567 151 Q N 0.207 120.031 119.800 0.040 0.000 2.535 151 Q HA 0.055 4.392 4.340 -0.005 0.000 0.228 151 Q C -0.342 175.687 176.000 0.047 0.000 1.062 151 Q CA 0.186 56.019 55.803 0.050 0.000 0.967 151 Q CB 0.656 29.437 28.738 0.073 0.000 1.273 151 Q HN 0.403 nan 8.270 nan 0.000 0.554 152 S N -0.420 115.326 115.700 0.077 0.000 2.525 152 S HA 0.137 4.604 4.470 -0.005 0.000 0.278 152 S C 0.859 175.568 174.600 0.182 0.000 1.234 152 S CA -0.432 57.818 58.200 0.084 0.000 1.058 152 S CB 0.735 63.961 63.200 0.043 0.000 0.983 152 S HN 0.682 nan 8.310 nan 0.000 0.495 153 T N 2.207 116.844 114.554 0.137 0.000 3.100 153 T HA 0.274 4.621 4.350 -0.005 0.000 0.253 153 T C 0.526 175.380 174.700 0.257 0.000 1.118 153 T CA 0.014 62.206 62.100 0.154 0.000 1.058 153 T CB 0.013 68.925 68.868 0.074 0.000 0.953 153 T HN 0.390 nan 8.240 nan 0.000 0.515 154 R N 0.952 121.573 120.500 0.202 0.000 2.589 154 R HA 0.528 4.865 4.340 -0.005 0.000 0.293 154 R C -0.957 175.253 176.300 -0.150 0.000 0.963 154 R CA -1.127 55.037 56.100 0.107 0.000 0.905 154 R CB 1.759 32.067 30.300 0.013 0.000 1.144 154 R HN 0.210 nan 8.270 nan 0.000 0.459 155 L N 2.712 123.659 121.223 -0.459 0.000 2.410 155 L HA 0.204 4.541 4.340 -0.005 0.000 0.273 155 L C -0.324 176.272 176.870 -0.457 0.000 1.144 155 L CA 0.819 55.066 54.840 -0.989 0.000 0.863 155 L CB 0.207 41.709 42.059 -0.928 0.000 1.140 155 L HN 0.435 nan 8.230 nan 0.000 0.463 156 K N 5.943 126.109 120.400 -0.389 0.000 2.340 156 K HA 0.746 5.063 4.320 -0.005 0.000 0.244 156 K C -0.965 175.535 176.600 -0.167 0.000 0.973 156 K CA -0.814 55.346 56.287 -0.212 0.000 0.828 156 K CB 2.145 34.558 32.500 -0.145 0.000 1.226 156 K HN 0.719 nan 8.250 nan 0.000 0.437 157 M N 0.598 120.133 119.600 -0.107 0.000 2.572 157 M HA 0.594 5.071 4.480 -0.005 0.000 0.299 157 M C -1.503 174.775 176.300 -0.036 0.000 1.205 157 M CA -0.997 54.263 55.300 -0.066 0.000 0.876 157 M CB 2.084 34.646 32.600 -0.064 0.000 1.728 157 M HN 0.427 nan 8.290 nan 0.000 0.458 158 L N 1.570 122.783 121.223 -0.016 0.000 2.470 158 L HA 0.505 4.842 4.340 -0.005 0.000 0.268 158 L C -1.179 175.686 176.870 -0.009 0.000 0.964 158 L CA -0.234 54.604 54.840 -0.004 0.000 0.839 158 L CB 2.468 44.535 42.059 0.013 0.000 1.276 158 L HN 0.971 nan 8.230 nan 0.000 0.403 159 E N 3.713 123.910 120.200 -0.005 0.000 2.129 159 E HA 0.310 4.657 4.350 -0.005 0.000 0.283 159 E C -0.913 175.677 176.600 -0.017 0.000 1.080 159 E CA -0.371 56.019 56.400 -0.016 0.000 0.867 159 E CB 1.126 30.829 29.700 0.004 0.000 1.056 159 E HN 0.418 nan 8.360 nan 0.000 0.404 160 V N 3.116 122.998 119.914 -0.054 0.000 2.384 160 V HA 0.509 4.626 4.120 -0.005 0.000 0.287 160 V C -2.319 173.728 176.094 -0.078 0.000 1.020 160 V CA -2.590 59.691 62.300 -0.032 0.000 0.850 160 V CB 1.088 32.910 31.823 -0.003 0.000 0.987 160 V HN 0.504 nan 8.190 nan 0.000 0.436 161 P HA 0.191 nan 4.420 nan 0.000 0.271 161 P C -0.904 176.384 177.300 -0.020 0.000 1.218 161 P CA 0.030 63.129 63.100 -0.003 0.000 0.780 161 P CB 0.488 32.212 31.700 0.040 0.000 0.901 162 Y N 0.572 120.876 120.300 0.008 0.000 2.411 162 Y HA 0.151 4.698 4.550 -0.005 0.000 0.333 162 Y C 0.928 176.789 175.900 -0.064 0.000 1.186 162 Y CA 0.423 58.516 58.100 -0.012 0.000 1.381 162 Y CB 0.569 38.990 38.460 -0.066 0.000 1.273 162 Y HN 0.061 nan 8.280 nan 0.000 0.546 163 V N 3.368 123.318 119.914 0.060 0.000 2.513 163 V HA 0.099 4.216 4.120 -0.005 0.000 0.299 163 V C -0.416 175.614 176.094 -0.106 0.000 1.035 163 V CA -1.303 60.907 62.300 -0.149 0.000 0.889 163 V CB 1.725 33.239 31.823 -0.515 0.000 0.988 163 V HN 0.741 nan 8.190 nan 0.000 0.440 164 D N 2.840 123.169 120.400 -0.118 0.000 2.531 164 D HA -0.032 4.605 4.640 -0.005 0.000 0.239 164 D C 1.342 177.597 176.300 -0.075 0.000 1.144 164 D CA 0.380 54.332 54.000 -0.079 0.000 0.869 164 D CB 0.667 41.429 40.800 -0.063 0.000 1.160 164 D HN 0.519 nan 8.370 nan 0.000 0.484 165 R N 3.591 124.065 120.500 -0.044 0.000 2.096 165 R HA -0.262 4.075 4.340 -0.005 0.000 0.240 165 R C 1.920 178.214 176.300 -0.009 0.000 1.139 165 R CA 2.061 58.149 56.100 -0.019 0.000 0.952 165 R CB -0.269 30.019 30.300 -0.018 0.000 0.854 165 R HN 0.713 nan 8.270 nan 0.000 0.436 166 N N -0.611 118.082 118.700 -0.012 0.000 2.058 166 N HA -0.141 4.596 4.740 -0.005 0.000 0.191 166 N C 1.481 177.000 175.510 0.015 0.000 1.037 166 N CA 1.781 54.832 53.050 0.003 0.000 0.848 166 N CB -0.081 38.404 38.487 -0.002 0.000 1.021 166 N HN 0.159 nan 8.380 nan 0.000 0.422 167 S N 0.274 115.975 115.700 0.002 0.000 2.387 167 S HA -0.176 4.291 4.470 -0.005 0.000 0.230 167 S C 2.199 176.842 174.600 0.071 0.000 1.035 167 S CA 1.180 59.398 58.200 0.029 0.000 1.014 167 S CB -0.626 62.569 63.200 -0.009 0.000 0.836 167 S HN 0.594 nan 8.310 nan 0.000 0.466 168 c N 2.037 120.639 118.600 0.003 0.000 2.457 168 c HA 0.061 4.628 4.570 -0.005 0.000 0.278 168 c C 2.467 176.628 174.090 0.119 0.000 1.309 168 c CA 0.534 56.904 56.329 0.068 0.000 1.735 168 c CB -1.065 41.426 42.510 -0.031 0.000 1.992 168 c HN 0.501 nan 8.230 nan 0.000 0.493 169 K N 0.213 120.660 120.400 0.078 0.000 2.097 169 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 169 K C 1.766 178.420 176.600 0.089 0.000 1.049 169 K CA 1.114 57.453 56.287 0.086 0.000 0.933 169 K CB -0.359 32.176 32.500 0.059 0.000 0.717 169 K HN 0.352 nan 8.250 nan 0.000 0.442 170 L N 1.263 122.535 121.223 0.081 0.000 2.056 170 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 170 L C 2.652 179.575 176.870 0.089 0.000 1.078 170 L CA 1.824 56.707 54.840 0.072 0.000 0.749 170 L CB -1.221 40.877 42.059 0.064 0.000 0.901 170 L HN 0.218 nan 8.230 nan 0.000 0.433 171 S N -2.332 113.450 115.700 0.138 0.000 2.402 171 S HA -0.065 4.402 4.470 -0.005 0.000 0.229 171 S C 1.407 176.083 174.600 0.127 0.000 1.021 171 S CA 0.623 58.909 58.200 0.142 0.000 0.974 171 S CB -0.479 62.875 63.200 0.256 0.000 0.800 171 S HN 0.309 nan 8.310 nan 0.000 0.484 172 S N 0.821 116.619 115.700 0.164 0.000 2.545 172 S HA 0.389 4.855 4.470 -0.005 0.000 0.275 172 S C 0.665 175.348 174.600 0.137 0.000 1.299 172 S CA -0.590 57.741 58.200 0.219 0.000 1.048 172 S CB 0.810 64.194 63.200 0.307 0.000 0.938 172 S HN 0.450 nan 8.310 nan 0.000 0.496 173 S N 3.843 119.602 115.700 0.098 0.000 2.631 173 S HA 0.279 4.745 4.470 -0.005 0.000 0.217 173 S C -0.564 173.636 174.600 -0.667 0.000 0.958 173 S CA 0.040 58.071 58.200 -0.282 0.000 0.920 173 S CB -0.313 62.639 63.200 -0.414 0.000 0.776 173 S HN 0.628 nan 8.310 nan 0.000 0.517 174 F N 0.034 120.061 119.950 0.127 0.000 2.599 174 F HA 0.476 4.997 4.527 -0.009 0.000 0.311 174 F C -0.068 175.824 175.800 0.153 0.000 1.076 174 F CA -1.443 56.603 58.000 0.077 0.000 0.937 174 F CB 0.889 39.860 39.000 -0.049 0.000 1.282 174 F HN -0.107 nan 8.300 nan 0.000 0.460 175 I N 3.994 124.714 120.570 0.250 0.000 2.752 175 I HA 0.052 4.219 4.170 -0.005 0.000 0.289 175 I C -0.774 175.514 176.117 0.285 0.000 1.197 175 I CA 0.120 61.539 61.300 0.197 0.000 1.432 175 I CB 0.207 38.277 38.000 0.116 0.000 1.359 175 I HN 0.286 nan 8.210 nan 0.000 0.571 176 I N 7.818 128.526 120.570 0.229 0.000 2.337 176 I HA 0.147 4.314 4.170 -0.005 0.000 0.285 176 I C 0.824 177.025 176.117 0.141 0.000 1.041 176 I CA -0.312 61.122 61.300 0.225 0.000 1.199 176 I CB 0.355 38.451 38.000 0.160 0.000 1.370 176 I HN 0.597 nan 8.210 nan 0.000 0.470 177 T N 2.810 117.445 114.554 0.136 0.000 2.698 177 T HA 0.088 4.435 4.350 -0.005 0.000 0.295 177 T C 1.265 175.979 174.700 0.024 0.000 1.007 177 T CA -0.350 61.790 62.100 0.066 0.000 0.980 177 T CB 0.845 69.740 68.868 0.045 0.000 1.036 177 T HN 0.648 nan 8.240 nan 0.000 0.526 178 Q N 0.666 120.449 119.800 -0.028 0.000 2.437 178 Q HA -0.115 4.222 4.340 -0.005 0.000 0.210 178 Q C 0.568 176.499 176.000 -0.115 0.000 0.972 178 Q CA 1.137 56.901 55.803 -0.064 0.000 0.903 178 Q CB -0.350 28.339 28.738 -0.083 0.000 0.967 178 Q HN 0.655 nan 8.270 nan 0.000 0.486 179 N N 0.365 118.979 118.700 -0.144 0.000 2.268 179 N HA 0.241 4.978 4.740 -0.005 0.000 0.204 179 N C -0.106 175.431 175.510 0.044 0.000 1.124 179 N CA 0.302 53.259 53.050 -0.156 0.000 0.838 179 N CB 0.396 38.698 38.487 -0.308 0.000 0.994 179 N HN 0.371 nan 8.380 nan 0.000 0.489 180 M N -0.040 119.604 119.600 0.073 0.000 2.658 180 M HA 0.548 5.025 4.480 -0.005 0.000 0.295 180 M C -1.089 175.313 176.300 0.170 0.000 1.248 180 M CA -1.089 54.265 55.300 0.090 0.000 0.843 180 M CB 2.504 35.149 32.600 0.075 0.000 1.749 180 M HN -0.076 nan 8.290 nan 0.000 0.464 181 F N -1.151 118.800 119.950 0.002 0.000 2.711 181 F HA 0.882 5.407 4.527 -0.004 0.000 0.313 181 F C -1.774 174.028 175.800 0.003 0.000 1.141 181 F CA -1.265 56.728 58.000 -0.012 0.000 0.941 181 F CB 0.914 39.902 39.000 -0.019 0.000 1.349 181 F HN 0.667 nan 8.300 nan 0.000 0.464 182 c N 1.604 120.302 118.600 0.165 0.000 2.614 182 c HA 1.049 5.616 4.570 -0.005 0.000 0.320 182 c C -0.048 174.111 174.090 0.114 0.000 1.200 182 c CA -0.288 56.059 56.329 0.030 0.000 1.700 182 c CB 0.751 43.234 42.510 -0.045 0.000 2.275 182 c HN 1.230 nan 8.230 nan 0.000 0.492 183 A N 0.798 123.688 122.820 0.118 0.000 2.612 183 A HA 1.005 5.322 4.320 -0.005 0.000 0.293 183 A C -0.187 177.525 177.584 0.214 0.000 1.075 183 A CA 0.366 52.453 52.037 0.083 0.000 0.680 183 A CB 1.114 20.058 19.000 -0.095 0.000 1.279 183 A HN 2.587 nan 8.150 nan 0.000 0.411 184 G N -0.549 108.357 108.800 0.177 0.000 2.225 184 G HA2 0.360 4.317 3.960 -0.005 0.000 0.203 184 G HA3 0.360 4.317 3.960 -0.005 0.000 0.203 184 G C 1.017 176.076 174.900 0.264 0.000 1.335 184 G CA 0.789 46.025 45.100 0.227 0.000 1.183 184 G HN 2.174 nan 8.290 nan 0.000 0.488 185 T N -0.479 114.066 114.554 -0.015 0.000 2.812 185 T HA -0.280 4.067 4.350 -0.005 0.000 0.261 185 T C 1.319 176.018 174.700 -0.001 0.000 1.031 185 T CA 2.351 64.441 62.100 -0.016 0.000 1.158 185 T CB -0.449 68.419 68.868 -0.001 0.000 0.836 185 T HN 0.735 nan 8.240 nan 0.000 0.488 186 K N 1.643 122.053 120.400 0.017 0.000 2.527 186 K HA -0.050 4.267 4.320 -0.005 0.000 0.278 186 K C 0.261 176.874 176.600 0.021 0.000 0.981 186 K CA 0.077 56.378 56.287 0.023 0.000 1.009 186 K CB 0.285 32.806 32.500 0.035 0.000 0.895 186 K HN 0.205 nan 8.250 nan 0.000 0.493 187 Q N 4.003 123.818 119.800 0.024 0.000 3.184 187 Q HA 0.069 4.406 4.340 -0.005 0.000 0.288 187 Q C -0.998 175.024 176.000 0.036 0.000 1.412 187 Q CA 0.638 56.459 55.803 0.030 0.000 0.991 187 Q CB 0.039 28.798 28.738 0.035 0.000 1.688 187 Q HN 0.488 nan 8.270 nan 0.000 0.554 188 E N 1.132 121.354 120.200 0.036 0.000 2.291 188 E HA 0.412 4.759 4.350 -0.005 0.000 0.276 188 E C -1.431 175.197 176.600 0.048 0.000 0.896 188 E CA -0.435 55.989 56.400 0.039 0.000 0.774 188 E CB 1.758 31.481 29.700 0.038 0.000 1.227 188 E HN 0.127 nan 8.360 nan 0.000 0.413 189 D N 0.817 121.245 120.400 0.047 0.000 2.798 189 D HA 0.382 5.019 4.640 -0.005 0.000 0.265 189 D C -1.268 175.060 176.300 0.046 0.000 1.223 189 D CA -0.285 53.749 54.000 0.057 0.000 0.743 189 D CB 1.375 42.198 40.800 0.039 0.000 1.276 189 D HN 0.446 nan 8.370 nan 0.000 0.421 190 A N 0.236 123.087 122.820 0.052 0.000 2.292 190 A HA 0.680 4.997 4.320 -0.005 0.000 0.265 190 A C 0.379 177.967 177.584 0.007 0.000 1.133 190 A CA 0.239 52.294 52.037 0.029 0.000 0.807 190 A CB 0.301 19.306 19.000 0.008 0.000 1.102 190 A HN 0.812 nan 8.150 nan 0.000 0.502 191 c N -2.685 115.921 118.600 0.009 0.000 3.254 191 c HA 0.488 5.055 4.570 -0.005 0.000 0.374 191 c C -0.484 173.629 174.090 0.038 0.000 1.710 191 c CA -0.479 55.864 56.329 0.023 0.000 1.149 191 c CB 0.412 42.941 42.510 0.032 0.000 2.019 191 c HN 1.025 nan 8.230 nan 0.000 0.427 192 Q N 0.163 119.997 119.800 0.057 0.000 2.330 192 Q HA 0.414 4.751 4.340 -0.005 0.000 0.279 192 Q C 1.034 177.082 176.000 0.080 0.000 1.024 192 Q CA 1.776 57.626 55.803 0.080 0.000 0.900 192 Q CB 0.495 29.284 28.738 0.085 0.000 1.221 192 Q HN 1.579 nan 8.270 nan 0.000 0.396 193 G N 3.594 112.450 108.800 0.094 0.000 2.254 193 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.225 193 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.225 193 G C 0.442 175.381 174.900 0.065 0.000 1.003 193 G CA 0.233 45.386 45.100 0.089 0.000 0.622 193 G HN 0.733 nan 8.290 nan 0.000 0.507 194 D N 1.242 121.675 120.400 0.055 0.000 2.333 194 D HA 0.173 4.810 4.640 -0.005 0.000 0.208 194 D C 1.377 177.691 176.300 0.024 0.000 0.984 194 D CA 0.874 54.899 54.000 0.041 0.000 0.873 194 D CB 0.057 40.877 40.800 0.033 0.000 0.935 194 D HN 0.446 nan 8.370 nan 0.000 0.521 195 S N -0.290 115.424 115.700 0.024 0.000 2.558 195 S HA 0.311 4.778 4.470 -0.005 0.000 0.293 195 S C 1.581 176.141 174.600 -0.068 0.000 1.292 195 S CA 0.510 58.715 58.200 0.009 0.000 1.063 195 S CB 1.059 64.327 63.200 0.113 0.000 0.831 195 S HN 0.440 nan 8.310 nan 0.000 0.499 196 G N 2.092 110.853 108.800 -0.066 0.000 2.268 196 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.240 196 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.240 196 G C 0.483 175.387 174.900 0.007 0.000 1.010 196 G CA -0.078 44.976 45.100 -0.077 0.000 0.618 196 G HN 1.186 nan 8.290 nan 0.000 0.516 197 G N 1.040 109.861 108.800 0.034 0.000 2.716 197 G HA2 0.506 4.463 3.960 -0.005 0.000 0.251 197 G HA3 0.506 4.463 3.960 -0.005 0.000 0.251 197 G C -1.867 173.121 174.900 0.147 0.000 1.224 197 G CA 0.055 45.208 45.100 0.087 0.000 0.891 197 G HN 0.396 nan 8.290 nan 0.000 0.561 198 P HA 0.170 nan 4.420 nan 0.000 0.282 198 P C -0.875 176.553 177.300 0.214 0.000 1.249 198 P CA -0.163 63.056 63.100 0.198 0.000 0.806 198 P CB 1.178 33.015 31.700 0.228 0.000 0.984 199 H N 2.428 121.572 119.070 0.123 0.000 2.727 199 H HA 0.472 5.025 4.556 -0.005 0.000 0.330 199 H C -1.380 173.974 175.328 0.043 0.000 0.986 199 H CA -0.715 55.364 56.048 0.051 0.000 1.251 199 H CB 1.246 30.997 29.762 -0.018 0.000 1.493 199 H HN 0.213 nan 8.280 nan 0.000 0.515 200 V N 2.555 122.321 119.914 -0.246 0.000 3.001 200 V HA 0.721 4.838 4.120 -0.005 0.000 0.314 200 V C -0.360 175.698 176.094 -0.060 0.000 1.099 200 V CA -0.784 61.470 62.300 -0.077 0.000 0.989 200 V CB 1.900 33.625 31.823 -0.164 0.000 1.040 200 V HN 0.733 nan 8.190 nan 0.000 0.434 201 T N 2.459 117.077 114.554 0.107 0.000 2.848 201 T HA 0.536 4.882 4.350 -0.005 0.000 0.285 201 T C -0.469 174.305 174.700 0.124 0.000 0.995 201 T CA -0.483 61.692 62.100 0.125 0.000 0.970 201 T CB 1.554 70.533 68.868 0.186 0.000 0.976 201 T HN 0.947 nan 8.240 nan 0.000 0.441 202 R N 2.531 123.012 120.500 -0.032 0.000 2.297 202 R HA 0.548 4.885 4.340 -0.005 0.000 0.308 202 R C -1.532 174.791 176.300 0.039 0.000 1.029 202 R CA -0.496 55.431 56.100 -0.287 0.000 0.929 202 R CB 0.448 30.361 30.300 -0.645 0.000 1.046 202 R HN 0.565 nan 8.270 nan 0.000 0.461 203 F N 4.787 124.737 119.950 -0.000 0.000 2.659 203 F HA 0.272 4.796 4.527 -0.005 0.000 0.342 203 F C -0.588 175.275 175.800 0.106 0.000 1.168 203 F CA -0.724 57.337 58.000 0.102 0.000 1.003 203 F CB 0.910 40.070 39.000 0.266 0.000 1.267 203 F HN 0.747 nan 8.300 nan 0.000 0.463 204 K N 5.270 125.357 120.400 -0.522 0.000 3.150 204 K HA -0.232 4.085 4.320 -0.005 0.000 0.267 204 K C -0.361 176.145 176.600 -0.157 0.000 1.028 204 K CA 1.113 57.174 56.287 -0.376 0.000 0.753 204 K CB -1.022 31.210 32.500 -0.448 0.000 1.288 204 K HN 0.882 nan 8.250 nan 0.000 0.473 205 D N -2.213 118.092 120.400 -0.158 0.000 3.090 205 D HA -0.127 4.509 4.640 -0.005 0.000 0.215 205 D C -0.489 175.779 176.300 -0.052 0.000 1.140 205 D CA 1.933 55.879 54.000 -0.091 0.000 0.937 205 D CB -1.050 39.740 40.800 -0.017 0.000 1.108 205 D HN 0.435 nan 8.370 nan 0.000 0.420 206 T N 0.384 114.876 114.554 -0.104 0.000 2.848 206 T HA 0.496 4.843 4.350 -0.005 0.000 0.285 206 T C -0.424 174.133 174.700 -0.238 0.000 0.995 206 T CA -0.485 61.568 62.100 -0.077 0.000 0.970 206 T CB 1.321 70.173 68.868 -0.026 0.000 0.976 206 T HN -0.111 nan 8.240 nan 0.000 0.441 207 Y N 1.897 122.015 120.300 -0.304 0.000 2.330 207 Y HA 0.617 5.164 4.550 -0.005 0.000 0.336 207 Y C -0.296 175.221 175.900 -0.638 0.000 1.036 207 Y CA -1.153 56.721 58.100 -0.376 0.000 1.125 207 Y CB 0.773 38.874 38.460 -0.599 0.000 1.194 207 Y HN 0.541 nan 8.280 nan 0.000 0.469 208 F N 1.620 121.553 119.950 -0.028 0.000 2.508 208 F HA 0.461 4.985 4.527 -0.006 0.000 0.325 208 F C -0.074 175.702 175.800 -0.040 0.000 1.090 208 F CA -1.342 56.650 58.000 -0.013 0.000 0.945 208 F CB 1.446 40.516 39.000 0.116 0.000 1.156 208 F HN 0.191 nan 8.300 nan 0.000 0.463 209 V N 2.988 122.973 119.914 0.118 0.000 2.521 209 V HA 0.222 4.339 4.120 -0.005 0.000 0.286 209 V C 0.487 176.710 176.094 0.216 0.000 1.034 209 V CA 0.737 63.104 62.300 0.112 0.000 1.045 209 V CB 0.737 32.615 31.823 0.091 0.000 0.974 209 V HN 1.009 nan 8.190 nan 0.000 0.480 210 T N 2.688 117.416 114.554 0.290 0.000 2.975 210 T HA 0.527 4.874 4.350 -0.005 0.000 0.261 210 T C 0.548 175.451 174.700 0.340 0.000 0.984 210 T CA 0.339 62.605 62.100 0.276 0.000 0.911 210 T CB 0.474 69.517 68.868 0.291 0.000 1.127 210 T HN 1.243 nan 8.240 nan 0.000 0.514 211 G N 0.539 109.592 108.800 0.421 0.000 2.623 211 G HA2 0.649 4.606 3.960 -0.005 0.000 0.290 211 G HA3 0.649 4.606 3.960 -0.005 0.000 0.290 211 G C -2.108 173.000 174.900 0.346 0.000 1.437 211 G CA -0.929 44.412 45.100 0.401 0.000 0.798 211 G HN 0.289 nan 8.290 nan 0.000 0.488 212 I N 0.963 121.700 120.570 0.278 0.000 2.418 212 I HA 0.258 4.425 4.170 -0.005 0.000 0.287 212 I C 0.175 176.384 176.117 0.152 0.000 1.008 212 I CA -0.998 60.422 61.300 0.200 0.000 1.104 212 I CB 2.174 40.239 38.000 0.109 0.000 1.264 212 I HN 0.187 nan 8.210 nan 0.000 0.438 213 V N 5.581 125.584 119.914 0.148 0.000 2.539 213 V HA -0.084 4.033 4.120 -0.005 0.000 0.300 213 V C 0.939 176.932 176.094 -0.167 0.000 1.019 213 V CA 0.875 63.102 62.300 -0.121 0.000 1.160 213 V CB 0.723 32.529 31.823 -0.029 0.000 0.901 213 V HN 0.954 nan 8.190 nan 0.000 0.481 214 S N 5.028 120.523 115.700 -0.343 0.000 2.877 214 S HA 0.360 4.827 4.470 -0.005 0.000 0.230 214 S C 0.030 174.550 174.600 -0.134 0.000 0.999 214 S CA 0.209 58.300 58.200 -0.181 0.000 0.866 214 S CB 0.448 63.565 63.200 -0.140 0.000 0.819 214 S HN 0.901 nan 8.310 nan 0.000 0.607 215 W N -0.650 120.442 121.300 -0.347 0.000 2.799 215 W HA 0.588 5.249 4.660 0.003 0.000 0.416 215 W C -0.663 175.755 176.519 -0.168 0.000 1.108 215 W CA -0.485 56.730 57.345 -0.218 0.000 1.169 215 W CB 0.252 29.679 29.460 -0.055 0.000 1.471 215 W HN 0.506 nan 8.180 nan 0.000 0.586 216 G N 0.240 109.193 108.800 0.256 0.000 2.489 216 G HA2 0.433 4.390 3.960 -0.005 0.000 0.291 216 G HA3 0.433 4.390 3.960 -0.005 0.000 0.291 216 G C -1.900 173.166 174.900 0.275 0.000 1.487 216 G CA -0.893 44.238 45.100 0.053 0.000 0.795 216 G HN 0.487 nan 8.290 nan 0.000 0.513 220 c N -0.360 118.263 118.600 0.037 0.000 2.642 220 c HA 0.722 5.289 4.570 -0.005 0.000 0.344 220 c C 1.067 175.171 174.090 0.023 0.000 1.110 220 c CA 0.551 56.898 56.329 0.029 0.000 1.298 220 c CB 0.394 42.929 42.510 0.043 0.000 1.827 220 c HN 2.533 nan 8.230 nan 0.000 0.467 221 A N 2.286 125.112 122.820 0.010 0.000 2.829 221 A HA -0.241 4.076 4.320 -0.005 0.000 0.267 221 A C 1.356 178.931 177.584 -0.015 0.000 1.370 221 A CA 1.873 53.913 52.037 0.004 0.000 0.900 221 A CB -1.473 17.542 19.000 0.026 0.000 1.044 221 A HN 0.947 nan 8.150 nan 0.000 0.691 222 R N -0.997 119.490 120.500 -0.022 0.000 0.604 222 R HA 0.263 4.600 4.340 -0.005 0.000 0.044 222 R C 1.974 178.232 176.300 -0.071 0.000 0.427 222 R CA 0.798 56.881 56.100 -0.029 0.000 2.173 222 R CB -0.689 29.604 30.300 -0.011 0.000 0.474 222 R HN 1.445 nan 8.270 nan 0.000 0.809 223 G N 1.358 110.049 108.800 -0.180 0.000 2.389 223 G HA2 -0.311 3.645 3.960 -0.005 0.000 0.319 223 G HA3 -0.311 3.645 3.960 -0.005 0.000 0.319 223 G C -0.250 174.483 174.900 -0.278 0.000 0.972 223 G CA 1.271 46.255 45.100 -0.194 0.000 0.740 223 G HN 0.234 nan 8.290 nan 0.000 0.516 224 K N -1.136 119.023 120.400 -0.401 0.000 2.464 224 K HA 0.550 4.867 4.320 -0.005 0.000 0.253 224 K C -1.111 175.175 176.600 -0.523 0.000 0.933 224 K CA -0.759 55.327 56.287 -0.335 0.000 0.801 224 K CB 1.867 34.305 32.500 -0.103 0.000 1.271 224 K HN 0.106 nan 8.250 nan 0.000 0.430 225 Y N -0.792 119.493 120.300 -0.025 0.000 2.621 225 Y HA 0.500 5.046 4.550 -0.006 0.000 0.334 225 Y C 1.108 176.928 175.900 -0.132 0.000 1.074 225 Y CA -0.872 57.201 58.100 -0.044 0.000 1.149 225 Y CB 1.322 39.766 38.460 -0.027 0.000 1.302 225 Y HN 0.701 nan 8.280 nan 0.000 0.501 226 G N 1.537 110.381 108.800 0.075 0.000 2.390 226 G HA2 0.495 4.452 3.960 -0.005 0.000 0.270 226 G HA3 0.495 4.452 3.960 -0.005 0.000 0.270 226 G C -0.891 173.794 174.900 -0.358 0.000 1.211 226 G CA -0.384 44.611 45.100 -0.175 0.000 0.842 226 G HN 0.320 nan 8.290 nan 0.000 0.519 227 I N 1.822 121.918 120.570 -0.789 0.000 2.359 227 I HA 0.374 4.541 4.170 -0.005 0.000 0.294 227 I C -0.780 174.746 176.117 -0.985 0.000 0.987 227 I CA -1.276 59.484 61.300 -0.900 0.000 1.225 227 I CB 0.891 37.957 38.000 -1.556 0.000 1.366 227 I HN 0.347 nan 8.210 nan 0.000 0.466 228 Y N 2.608 122.440 120.300 -0.781 0.000 2.524 228 Y HA 0.399 4.947 4.550 -0.004 0.000 0.344 228 Y C 0.849 176.412 175.900 -0.561 0.000 1.012 228 Y CA -0.939 56.716 58.100 -0.742 0.000 1.068 228 Y CB 1.449 39.209 38.460 -1.167 0.000 1.249 228 Y HN 0.412 nan 8.280 nan 0.000 0.468 229 T N 2.292 116.804 114.554 -0.071 0.000 2.870 229 T HA 0.068 4.415 4.350 -0.005 0.000 0.300 229 T C 0.050 174.912 174.700 0.271 0.000 0.989 229 T CA -0.513 61.646 62.100 0.097 0.000 1.139 229 T CB 0.127 69.061 68.868 0.110 0.000 0.920 229 T HN 0.374 nan 8.240 nan 0.000 0.537 230 K N 3.900 124.513 120.400 0.354 0.000 2.167 230 K HA 0.174 4.491 4.320 -0.005 0.000 0.275 230 K C 1.108 177.897 176.600 0.315 0.000 1.103 230 K CA -0.307 56.237 56.287 0.428 0.000 0.963 230 K CB -0.156 32.483 32.500 0.232 0.000 1.243 230 K HN 0.384 nan 8.250 nan 0.000 0.407 231 V N 2.718 122.839 119.914 0.344 0.000 2.392 231 V HA -0.295 3.822 4.120 -0.005 0.000 0.249 231 V C 2.207 178.434 176.094 0.221 0.000 1.059 231 V CA 2.446 64.939 62.300 0.321 0.000 1.051 231 V CB -0.698 31.290 31.823 0.275 0.000 0.658 231 V HN 0.937 nan 8.190 nan 0.000 0.455 232 T N -1.170 113.442 114.554 0.096 0.000 2.897 232 T HA -0.119 4.228 4.350 -0.005 0.000 0.271 232 T C 1.593 176.278 174.700 -0.025 0.000 1.084 232 T CA 1.292 63.406 62.100 0.022 0.000 1.123 232 T CB -0.382 68.444 68.868 -0.069 0.000 0.865 232 T HN 0.508 nan 8.240 nan 0.000 0.496 233 A N -0.249 122.501 122.820 -0.116 0.000 2.251 233 A HA 0.519 4.836 4.320 -0.005 0.000 0.209 233 A C 0.939 178.213 177.584 -0.517 0.000 1.187 233 A CA -0.153 51.666 52.037 -0.362 0.000 0.823 233 A CB -0.412 18.242 19.000 -0.578 0.000 0.846 233 A HN 0.518 nan 8.150 nan 0.000 0.486 234 F N -1.164 118.857 119.950 0.119 0.000 2.791 234 F HA 0.329 4.852 4.527 -0.006 0.000 0.316 234 F C 1.131 177.111 175.800 0.301 0.000 1.134 234 F CA -0.477 57.660 58.000 0.227 0.000 1.222 234 F CB 0.018 39.128 39.000 0.183 0.000 1.034 234 F HN 0.048 nan 8.300 nan 0.000 0.516 235 L N -0.359 121.057 121.223 0.322 0.000 2.141 235 L HA -0.138 4.199 4.340 -0.005 0.000 0.209 235 L C 2.457 179.465 176.870 0.230 0.000 1.094 235 L CA 1.102 56.094 54.840 0.252 0.000 0.763 235 L CB -0.284 41.871 42.059 0.160 0.000 0.908 235 L HN 0.014 nan 8.230 nan 0.000 0.437 236 K N -0.826 119.718 120.400 0.240 0.000 2.167 236 K HA -0.163 4.154 4.320 -0.005 0.000 0.203 236 K C 1.830 178.566 176.600 0.225 0.000 1.052 236 K CA 0.959 57.360 56.287 0.189 0.000 0.956 236 K CB -0.201 32.400 32.500 0.168 0.000 0.735 236 K HN 0.354 nan 8.250 nan 0.000 0.451 237 W N 1.607 123.021 121.300 0.191 0.000 2.409 237 W HA -0.057 4.601 4.660 -0.004 0.000 0.299 237 W C 1.690 178.279 176.519 0.117 0.000 1.203 237 W CA 1.016 58.479 57.345 0.196 0.000 1.298 237 W CB -0.221 29.473 29.460 0.391 0.000 1.127 237 W HN -0.118 nan 8.180 nan 0.000 0.528 238 I N 0.597 121.370 120.570 0.338 0.000 2.226 238 I HA -0.332 3.835 4.170 -0.005 0.000 0.245 238 I C 1.995 178.028 176.117 -0.141 0.000 1.100 238 I CA 2.052 63.411 61.300 0.098 0.000 1.374 238 I CB -0.620 37.531 38.000 0.250 0.000 1.057 238 I HN -0.087 nan 8.210 nan 0.000 0.413 239 D N 0.565 120.936 120.400 -0.048 0.000 2.104 239 D HA -0.190 4.446 4.640 -0.005 0.000 0.194 239 D C 2.274 178.477 176.300 -0.161 0.000 0.994 239 D CA 1.225 55.174 54.000 -0.085 0.000 0.830 239 D CB -0.020 40.776 40.800 -0.007 0.000 0.959 239 D HN 0.312 nan 8.370 nan 0.000 0.452 240 R N -0.112 120.278 120.500 -0.183 0.000 2.189 240 R HA 0.107 4.444 4.340 -0.005 0.000 0.218 240 R C 1.962 178.082 176.300 -0.301 0.000 1.074 240 R CA 0.765 56.745 56.100 -0.200 0.000 0.991 240 R CB -0.256 29.942 30.300 -0.170 0.000 0.883 240 R HN -0.016 nan 8.270 nan 0.000 0.457 241 S N 1.345 116.768 115.700 -0.462 0.000 2.395 241 S HA 0.118 4.585 4.470 -0.005 0.000 0.225 241 S C 1.705 176.009 174.600 -0.493 0.000 1.027 241 S CA 0.852 58.730 58.200 -0.537 0.000 0.965 241 S CB 0.027 62.732 63.200 -0.825 0.000 0.812 241 S HN 0.264 nan 8.310 nan 0.000 0.482 242 M N 0.553 119.793 119.600 -0.601 0.000 2.633 242 M HA 0.156 4.633 4.480 -0.005 0.000 0.226 242 M C 1.106 177.182 176.300 -0.374 0.000 1.137 242 M CA 0.590 55.297 55.300 -0.989 0.000 1.020 242 M CB 0.126 32.245 32.600 -0.803 0.000 1.675 242 M HN -0.061 nan 8.290 nan 0.000 0.500 243 K N 0.914 121.190 120.400 -0.207 0.000 2.536 243 K HA 0.178 4.495 4.320 -0.005 0.000 0.203 243 K C -0.214 176.355 176.600 -0.051 0.000 1.063 243 K CA 0.284 56.526 56.287 -0.074 0.000 1.063 243 K CB 0.793 33.249 32.500 -0.073 0.000 0.843 243 K HN 0.287 nan 8.250 nan 0.000 0.521 244 T N 0.000 114.525 114.554 -0.048 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 244 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 244 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658